3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid

C18H25NO3S — CID 131942512

IUPAC3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid
SMILESCc1ccc(SC(C)C(=O)N2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO3S/c1-13-3-6-16(7-4-13)23-14(2)18(22)19-11-9-15(10-12-19)5-8-17(20)21/h3-4,6-7,14-15H,5,8-12H2,1-2H3,(H,20,21)
InChIKeyCTABNYBZQOMFTB-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.58
Rot. Bonds6

About 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid

3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid (PubChem CID 131942512) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid
PubChem CID131942512
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid
SMILESCc1ccc(SC(C)C(=O)N2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO3S/c1-13-3-6-16(7-4-13)23-14(2)18(22)19-11-9-15(10-12-19)5-8-17(20)21/h3-4,6-7,14-15H,5,8-12H2,1-2H3,(H,20,21)
InChIKeyCTABNYBZQOMFTB-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
3-[1-(2-methoxypropanoyl)piperidin-4-yl]propanoic acid
CID 112568653
(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 99979692
2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)sulfanylphenyl]acetic acid
CID 64929530
3-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]propanoic acid
CID 62215529
2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 131927097
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 119621716
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid (CID 131942512) is 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid is Cc1ccc(SC(C)C(=O)N2CCC(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is CTABNYBZQOMFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-3-6-16(7-4-13)23-14(2)18(22)19-11-9-15(10-12-19)5-8-17(20)21/h3-4,6-7,14-15H,5,8-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid?
3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 335.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 131942512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).